[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide

C9H18F2INO — CID 10567751

IUPAC[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
SMILESC[C@@H]1O[C@H](C[N+](C)(C)C)CC1(F)F.[I-]
InChIInChI=1S/C9H18F2NO.HI/c1-7-9(10,11)5-8(13-7)6-12(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8-;/m0./s1
InChIKeyXWPSKLSVXYNGGO-WSZWBAFRSA-M
MW321.15 g/mol
LogP-1.49
Rot. Bonds2

About [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide

[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide (PubChem CID 10567751) has the molecular formula C9H18F2INO and a molecular weight of 321.15 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
PubChem CID10567751
Molecular FormulaC9H18F2INO
Molecular Weight321.15 g/mol
Exact Mass321.04
IUPAC Name[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
SMILESC[C@@H]1O[C@H](C[N+](C)(C)C)CC1(F)F.[I-]
InChIInChI=1S/C9H18F2NO.HI/c1-7-9(10,11)5-8(13-7)6-12(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8-;/m0./s1
InChIKeyXWPSKLSVXYNGGO-WSZWBAFRSA-M
XLogP-1.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[[(2S,5S)-5-methyloxolan-2-yl]methyl]azanium
CID 10103411
Ammonium, (tetrahydrofurfuryl)trimethyl-, iodide
CID 40309
(2S,4R,5S)-4-Fluorotetrahydro-N,N,N,5-tetramethyl-2-furanmethanaminium
CID 195699
[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 9990216
[(2R,4S,5S)-4-fluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 15930132
4-Deoxy-4-fluoromuscarine
CID 195698
[(2R,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 10442649
[(2S,5R)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 10495976
[(2R,5R)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 10591832
[(2R,4R,5S)-4-fluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 14589730
[(2S,4S,5S)-4-fluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 15930134
N-butyl-N-(oxolan-2-ylmethyl)butan-1-amine
CID 10998362

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
The IUPAC name of [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide (CID 10567751) is [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide is C[C@@H]1O[C@H](C[N+](C)(C)C)CC1(F)F.[I-].
What is the InChIKey of [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
The InChIKey is XWPSKLSVXYNGGO-WSZWBAFRSA-M. The full InChI is InChI=1S/C9H18F2NO.HI/c1-7-9(10,11)5-8(13-7)6-12(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8-;/m0./s1.
What are the key properties of [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide?
[(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide has a molecular weight of 321.15 g/mol, XLogP of -1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4,4-difluoro-5-methyloxolan-2-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 10567751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).